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Article Navigation >  Green Energy&Environment  > 2020  >  5(3): 322-332
Chenglong Qiu, Yinbin Wang, Yuejin Li, Xiang Sun, Guilin Zhuang, Zihao Yao, Shengwei Deng, Jianguo Wang. A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings. Green Energy&Environment, 2020, 5(3): 322-332. doi: 10.1016/j.gee.2020.04.012
Citation: Chenglong Qiu, Yinbin Wang, Yuejin Li, Xiang Sun, Guilin Zhuang, Zihao Yao, Shengwei Deng, Jianguo Wang. A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings. Green Energy&Environment, 2020, 5(3): 322-332. doi: 10.1016/j.gee.2020.04.012
shu

A generalized formula for two-dimensional diffusion of CO in graphene nanoslits with different Pt loadings

doi: 10.1016/j.gee.2020.04.012

  • Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou, 310032, China

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  • Corresponding author: E-mail address: swdeng@zjut.edu.cn (Shengwei Deng); E-mail address: jgw@zjut.edu.cn (Jianguo Wang)
  • Received date 25 February 2020, Accepted date 22 April 2020, RevRecd date 06 April 2020, Available online 04 May 2020, Publish date 31 July 2020,
    Abstract
  • Catalytic performance of supported metal catalysts not only depends on the reactivity of metal, but also the adsorption and diffusion properties of gas molecules which are usually affected by many factors, such as temperature, pressure, properties of metal clusters and substrates, etc. To explore the impact of each of these macroscopic factors, we simulated the movement of CO molecules confined in graphene nanoslits with or without supported Pt nanoparticles. The results of molecular dynamics simulations show that the diffusion of gas molecules is accelerated with high temperature, low pressure or low surface-atom number of supported metals. Notably, the supported metal nanoparticles greatly affect the gas diffusion due to the adsorption of gas molecules. Furthermore, to bridge a quantitative relationship between microscopic simulation and macroscopic properties, a generalized formula is derived from the simulation data to calculate the diffusion coefficient. This work helps to advise the diffusion modulation of gas molecules via structural design of catalysts and regulation of reaction conditions.

     

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